Geometry & MOs

Info

ID:	136587
PubChem CID:	52068785
Reduced:	O2N3C20H30 (1)
Stoich.:	A2B3C20D30 (1)
Weight, g/mol:	406.249452
ΔH_f, kcal/mol:	-17.35
Dipole, Da:	11.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.124420
Charge, e:	1

Chem-info

IUPAC name:

4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-2-(4-ethoxyphenyl)-5-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

CCCC[NH+]1CCN(CC1)CC2=C(OC(=N2)C3=CC=CC=C3OC)C

DOS

IR

Vibrations